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Compare vibrational frequencies in CCCBDB for AsF5 (Arsenic pentafluoride)

LSDA/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1' 685 671   -63 A1'   734  
2 A1' 668 655   11 A1'   644  
3 A2" 798 781   -6 A2"   787  
4 A2" 341 334   -66 A2"   400  
5 E' 808 792   -19 E'   811  
6 E' 307 301   -71 E'   372  
7 E' 124 121   -2 E'   123  
8 E" 319 313   -73 E"   386  
The calculated vibrational frequencies were scaled by 0.9797

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.